logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01412480

 MMsINC code: MMs02802548
Type: Ionized
Formula: C23H24NO2S+
SMILES:   s1cccc1C=1Oc2c(cccc2)C(C=1C[NH+](C)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H23NO2S/c1-24(2)15-19-22(16-10-12-17(25-3)13-11-16)18-7-4-5-8-20(18)26-23(19)21-9-6-14-27-21/h4-14,22H,15H2,1-3H3/p+1/t22-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=65.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.66121  SlogP: 3.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325139  Sterimol/B1: 2.00366  Sterimol/B2: 3.28041  Sterimol/B3: 6.76861
  Sterimol/B4: 10.2039  Sterimol/L: 15.4423 
 
 Surface and Volume Properties
  Accessible surface: 642.616  Positive charged surface: 431.458  Negative charged surface: 211.158  Volume: 379.75
  Hydrophobic surface: 594.395  Hydrophilic surface: 48.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02802547
PUBCHEM-ZINC01412480